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Basic Information
Basic Information
Structure Compound Image
ID TCMI03204
Ingredient name 09762_fluka
Formula C9H15NO
PubChem CID 6602484
InChIKey RHWSKVCZXBAWLZ-OCAPTIKFSA-N
IUPAC name (1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
Canonical SMILES CN1C2CCCC1CC(=O)C2
Isomeric SMILES CN1[C@@H]2CCC[C@H]1CC(=O)C2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 153.12 Volume 164.258 Density 0.932
nHA 2 nHD 0 nRot 0
nRing 2 MaxRing 8 nHet 2
Eye Irritation 0.414 fChar 0 nRig 11
Flexibility 0 Stereo Centers 2 TPSA 20.31
logS -1.0 logP logD 0.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 153.12 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.521
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.031 H-HT 0.893 DILI 0.17
AMES 0.66 Rat Oral Acute Toxicity 0.032 FDAMDD 0.942
Skin Sensitization 0.703 Carcinogencity 0.666 Eye Corrosion 0.34
Eye Irritation 0.414 Respiratory Toxicity 0.955 Bioconcentration Factors 0.419
IGC50 2.322 LC50FM LC50DM 3.413
NR-AR 0.001 NR-AR-LBD 0.001 NR-AhR 0.015
NR-Aromatase 0.002 NR-ER 0.441 NR-ER-LBD 0.004
NR-PPAR-gamma 0.009 SR-ARE 0.061 SR-ATAD5 0.003
SR-HSE 0.002 SR-MMP 0.003
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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